iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole

C44H39IrN6 — CID 58401403

About iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole

iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole (PubChem CID 58401403) has the molecular formula C44H39IrN6 and a molecular weight of 844.06 g/mol. Its IUPAC name is iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole.

Molecular Properties

• Compound Name: iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole
• PubChem CID: 58401403
• Molecular Formula: C44H39IrN6
• Molecular Weight: 844.06 g/mol
• Exact Mass: 844.29
• IUPAC Name: iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole
• SMILES: Cc1nn(-c2[c-]cccc2)c(C)c1C.Cn1cnc(-c2[c-]cccc2-c2ccccc2)c1.Cn1cnc(-c2[c-]cccc2-c2ccccc2)c1.[Ir+3]
• InChI: InChI=1S/2C16H13N2.C12H13N2.Ir/c2*1-18-11-16(17-12-18)15-10-6-5-9-14(15)13-7-3-2-4-8-13;1-9-10(2)13-14(11(9)3)12-7-5-4-6-8-12;/h2*2-9,11-12H,1H3;4-7H,1-3H3;/q3*-1;+3
• InChIKey: JUTIIBGXJLVWMS-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.06
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole?

The IUPAC name of iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole (CID 58401403) is iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole.

What is the SMILES notation for iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole?

The canonical SMILES for iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole is Cc1nn(-c2[c-]cccc2)c(C)c1C.Cn1cnc(-c2[c-]cccc2-c2ccccc2)c1.Cn1cnc(-c2[c-]cccc2-c2ccccc2)c1.[Ir+3].

What is the InChIKey of iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole?

The InChIKey is JUTIIBGXJLVWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H13N2.C12H13N2.Ir/c2*1-18-11-16(17-12-18)15-10-6-5-9-14(15)13-7-3-2-4-8-13;1-9-10(2)13-14(11(9)3)12-7-5-4-6-8-12;/h2*2-9,11-12H,1H3;4-7H,1-3H3;/q3*-1;+3.

What are the key properties of iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole?

iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole has a molecular weight of 844.06 g/mol, XLogP of 9.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);bis(1-methyl-4-(2-phenylbenzene-6-id-1-yl)imidazole);3,4,5-trimethyl-1-phenylpyrazole is sourced from PubChem (CID 58401403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).